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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3101 21 A1 3080  
2 A1 3086 6 A1 3080  
3 A1 3074 24 A1 3050  
4 A1 1545 -43 A1 1588  
5 A1 1418 -62 A1 1480  
6 A1 1150 -198 A1 1348  
7 A1 1094 -82 A1 1176  
8 A1 1028 -80 A1 1108  
9 A1 961 -60 A1 1021  
10 A1 939 -63 A1 1002  
11 A1 712 -139 A1 851  
12 A1 573 -107 A1 680  
13 A1 318 -81 A1 399  
14 A2 930 -45 A2 975  
15 A2 808 -30 A2 838  
16 A2 380 -19 A2 399  
17 A2 55   A2   internal rotation
18 B1 946 -52 B1 998  
19 B1 880 -56 B1 936  
20 B1 715 -76 B1 791  
21 B1 651 -53 B1 704  
22 B1 544 -131 B1 675  
23 B1 388 -37 B1 425  
24 B1 148 -32 B1 180  
25 B2 3093 13 B2 3080  
26 B2 3082 2 B2 3080  
27 B2 1563 -49 B2 1612  
28 B2 1454 -71 B2 1525  
29 B2 1393 -67 B2 1460  
30 B2 1223 -93 B2 1316  
31 B2 1213 -95 B2 1308  
32 B2 1098 -64 B2 1162  
33 B2 999 -70 B2 1069  
34 B2 570 -43 B2 613  
35 B2 430 -101 B2 531  
36 B2 163 -102 B2 265  
The calculated vibrational frequencies were scaled by 0.8789

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.